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  1. symbolic_rxn symbolic_rxn Public

    Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

    Python 13 6

  2. guanjq/confopt_official guanjq/confopt_official Public

    The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)

    Python 37 3

  3. google-research/graph-attribution google-research/graph-attribution Public

    Codebase for Evaluating Attribution for Graph Neural Networks.

    Jupyter Notebook 73 16

  4. Amino-Acid-Embedding Amino-Acid-Embedding Public

    🔬 Train an Amino Acid Embeddings (or a dragon?)

    MATLAB 17 1

  5. tensorflow/tensorflow tensorflow/tensorflow Public

    An Open Source Machine Learning Framework for Everyone

    C++ 184k 74.1k

  6. deepchem/deepchem deepchem/deepchem Public

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

    Python 5.3k 1.6k